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beta-Cryptoxanthin-palmitate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID cf938685-9f70-47b0-9cfb-2556541861fa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C)C
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)/C)C
InChI InChI=1S/C56H86O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54(57)58-51-43-50(7)53(56(10,11)44-51)41-39-48(5)35-28-33-46(3)31-26-25-30-45(2)32-27-34-47(4)38-40-52-49(6)36-29-42-55(52,8)9/h25-28,30-35,38-41,51H,12-24,29,36-37,42-44H2,1-11H3/b26-25+,32-27+,33-28+,40-38+,41-39+,45-30+,46-31+,47-34+,48-35+/t51-/m1/s1
InChI Key YAOOAGLXXPOKMH-XHVVRQHHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H86O2
Molecular Weight 791.30 g/mol
Exact Mass 790.66278198 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 20.20
Atomic LogP (AlogP) 17.61
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 25

Synonyms

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6081-47-6
beta-Cryptoxanthin-palmitate
SCHEMBL16236646

2D Structure

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2D Structure of beta-Cryptoxanthin-palmitate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.8203 82.03%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7404 74.04%
OATP2B1 inhibitior + 0.5742 57.42%
OATP1B1 inhibitior - 0.3348 33.48%
OATP1B3 inhibitior + 0.9396 93.96%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.7966 79.66%
P-glycoprotein substrate - 0.5591 55.91%
CYP3A4 substrate + 0.7018 70.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8852 88.52%
CYP3A4 inhibition - 0.7857 78.57%
CYP2C9 inhibition - 0.8375 83.75%
CYP2C19 inhibition + 0.6719 67.19%
CYP2D6 inhibition - 0.8979 89.79%
CYP1A2 inhibition - 0.8962 89.62%
CYP2C8 inhibition + 0.6122 61.22%
CYP inhibitory promiscuity - 0.5446 54.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8043 80.43%
Carcinogenicity (trinary) Non-required 0.5130 51.30%
Eye corrosion - 0.9769 97.69%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.6293 62.93%
Skin corrosion - 0.9946 99.46%
Ames mutagenesis - 0.9008 90.08%
Human Ether-a-go-go-Related Gene inhibition + 0.8420 84.20%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.6199 61.99%
skin sensitisation + 0.7308 73.08%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity + 0.7369 73.69%
Acute Oral Toxicity (c) III 0.8298 82.98%
Estrogen receptor binding + 0.8464 84.64%
Androgen receptor binding + 0.8085 80.85%
Thyroid receptor binding + 0.6121 61.21%
Glucocorticoid receptor binding + 0.7798 77.98%
Aromatase binding - 0.5393 53.93%
PPAR gamma + 0.7348 73.48%
Honey bee toxicity - 0.8429 84.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.8018 80.18%
Fish aquatic toxicity + 0.9973 99.73%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL230 P35354 Cyclooxygenase-2 98.59% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.15% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.97% 91.71%
CHEMBL2061 P19793 Retinoid X receptor alpha 93.19% 91.67%
CHEMBL2581 P07339 Cathepsin D 92.98% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.35% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.23% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.94% 94.45%
CHEMBL1870 P28702 Retinoid X receptor beta 91.64% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.02% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.54% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.30% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 90.28% 97.79%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.30% 95.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.98% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 88.85% 98.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.44% 96.95%
CHEMBL325 Q13547 Histone deacetylase 1 88.43% 95.92%
CHEMBL2004 P48443 Retinoid X receptor gamma 87.63% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.98% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.69% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.48% 97.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.66% 85.94%
CHEMBL5255 O00206 Toll-like receptor 4 84.63% 92.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.69% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.24% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.60% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.55% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.17% 96.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.06% 91.81%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.00% 98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 86291095
NPASS NPC310648